Pseudopotential

Parameter sets and libraries

GTPwDatabaseInfo — gives information about the pseudopotential parameter sets available

GTPwDatabaseRetrieve — loads pseudopotential parameter sets.

GTPwDatabaseUpdate — reads, updates and stores parameter sets.

GTPwPrintParmSet — prints the parameter set form a pseudopotential database.

Model-Pseudopotential Hamiltonians

GTPwHamiltonian — constructs the Hamiltonian with plane wave basis from space group information.

GTPwDielectricF — defines a screening function.

GTPwModelPotential — implementation of model potentials.

Plane Waves and Group Theory

GTPwEmptyLatticeIrep — determines the irreducible representations of the empty lattice band structure.

GTPwSymmetrizePW — construction of symmetrized plane waves